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Mg2IrN3

Alexandria ALEX

Alex-ID: agm005226035 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mg2IrN3
Alex-ID
agm005226035
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
149.85
ų
Cell a
6.2477
Å
Cell b
6.2477
Å
Cell c
4.4114
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2IrN3
Mg
4.00 · 33.3%
Ir
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2331
eV/atom
Formation energy
-0.2805
eV/atom
Corrected total energy
-75.1815
eV
Raw total energy
-75.1815
eV

Electronic Structure

Indirect band gap
0.0533
eV
Direct band gap
0.1083
eV
DOS at Fermi level
1.7482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

Mg3N2 IrN2 Ir

Computed at

2023-05-05 07:26:41.374311

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226035).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005226035
data_agm005226035
_cell_length_a     6.24772
_cell_length_b     6.24772
_cell_length_c     4.41136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.51411
_cell_volume       149.84836
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.66593 0.00320 0.56597 1.00000
  Mg2 Mg 0.00320 0.66593 0.56597 1.00000
  Mg3 Mg 0.33407 0.99680 0.06597 1.00000
  Mg4 Mg 0.99680 0.33407 0.06597 1.00000
  Ir1 Ir 0.32281 0.32281 0.55666 1.00000
  Ir2 Ir 0.67719 0.67719 0.05666 1.00000
  N1 N 0.66939 0.98268 0.06865 1.00000
  N2 N 0.98268 0.66939 0.06865 1.00000
  N3 N 0.33061 0.01732 0.56865 1.00000
  N4 N 0.01732 0.33061 0.56865 1.00000
  N5 N 0.37261 0.37261 0.10210 1.00000
  N6 N 0.62739 0.62739 0.60210 1.00000
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